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All results from a given calculation for OCSe (Carbonyl selenide)

using model chemistry: B2PLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B2PLYP/6-31G**
 hartrees
Energy at 0K-2512.138279
Energy at 298.15K 
HF Energy-2511.994076
Nuclear repulsion energy134.933398
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2072 2072 583.40 21.84 0.47 0.64
2 Σ 686 686 3.74 16.15 0.22 0.36
3 Π 494 494 1.88 0.54 0.75 0.86
3 Π 494 494 1.88 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1872.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1872.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-31G**
B
0.13331

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.015
O2 0.000 0.000 -2.184
Se3 0.000 0.000 0.693

Atom - Atom Distances (Å)
  C1 O2 Se3
C11.16931.7083
O21.16932.8776
Se31.70832.8776

picture of Carbonyl selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 Se3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.389      
2 O -0.288      
3 Se -0.101      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.703 0.703
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.685 0.000 0.000
y 0.000 -28.685 0.000
z 0.000 0.000 -29.270
Traceless
 xyz
x 0.293 0.000 0.000
y 0.000 0.293 0.000
z 0.000 0.000 -0.586
Polar
3z2-r2-1.172
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.892 0.000 0.000
y 0.000 2.892 0.000
z 0.000 0.000 7.972


<r2> (average value of r2) Å2
<r2> 78.728
(<r2>)1/2 8.873